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SIAL-ZINC05223914

 MMsINC code: MMs03926877
Type: Ionized
Formula: C21H27N2O3+
SMILES:   OC1(n2c3C4[NH+](CCCC4(C1)CC)CCc3c1c2cccc1)C(OC)=O
InChI:   InChI=1/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/p+1/t18-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -3.71054  SlogP: 1.94237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156287  Sterimol/B1: 3.10001  Sterimol/B2: 3.60787  Sterimol/B3: 4.36289
  Sterimol/B4: 8.52716  Sterimol/L: 12.7816 
 
 Surface and Volume Properties
  Accessible surface: 564.853  Positive charged surface: 419.444  Negative charged surface: 140.414  Volume: 350.25
  Hydrophobic surface: 471.344  Hydrophilic surface: 93.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03926876
SIAL-ZINC05223914